# In this example you will find how to use adfprep to run a particular job (a
# single point calculation in this case) for all molecules in the Baker set. The
# molecules are simply xyz files and contain no ADF specific information.
# adfreport is used to collect the resulting bonding energies.
rm -f runset
for f in $ADFHOME/examples/adf/BakersetSP/Bakerset/*.xyz
"$ADFBIN/adfprep" -t SP -i 2.5 -b DZ -c Large -m "$f" -j `basename $f .xyz`>> runset
chmod +x runset
ls -t -1 *.t21 | while read f
"$ADFBIN/adfreport" "$f" BondingEnergy